EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Salt-form
UNII	K2KC2UK3AB
EPA CompTox	DTXSID20219197

Keyword(s):

Human Neurotoxin

Molecule Category

Salt-form

UNII

K2KC2UK3AB

EPA CompTox

DTXSID20219197


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	RGPDIGOSVORSAK-DGSQZXNISA-N
Smiles	Cl.OC1=C2O[C@@H]3C(=O)CC[C@]4(O)[C@@H]5CC(C=C1)=C2[C@]34CCN5CC=C
InChI	InChI=1S/C19H21NO4.ClH/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11;/h2-4,14,17,21,23H,1,5-10H2;1H/t14-,17+,18+,19-;/m0./s1

InChI Key

RGPDIGOSVORSAK-DGSQZXNISA-N

Smiles

Cl.OC1=C2O[C@@H]3C(=O)CC[C@]4(O)[C@@H]5CC(C=C1)=C2[C@]34CCN5CC=C

InChI

InChI=1S/C19H21NO4.ClH/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11;/h2-4,14,17,21,23H,1,5-10H2;1H/t14-,17+,18+,19-;/m0./s1

Property Name	Value
Molecular Formula	C19H22ClNO4
Molecular Weight	363.12
AlogP	1.72
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	70.0
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C19H22ClNO4

Molecular Weight

363.12

AlogP

1.72

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

70.0

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	69133-14-8
NORMAN SUSDAT
FDA SRS	K2KC2UK3AB

Resources

Reference

CAS NUMBER

69133-14-8

NORMAN SUSDAT

FDA SRS

K2KC2UK3AB


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

(+)-NALOXONE HYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References